Electronic and optical properties of iron pyrite

• Published in: Journal of alloys and compounds Vol. 509; no. 6; pp. 3042 - 3047
• Main Authors: Vadkhiya, L., Ahuja, B.L.
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier B.V 10-02-2011; Elsevier
• Subjects: Alloys; Anisotropy; Applied sciences; APW; Basis-set (LCAO; Compton scattering; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Density; Dielectric function; Electron states; Electronic transport in condensed matter; Electronics; Energy; Exact sciences and technology; Methods of electronic structure calculations; Natural energy; Nuclear power generation; Optical properties; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Optical properties of bulk materials and thin films; Orbitals; Photoconduction and photovoltaic effects; photodielectric effects; Photovoltaic conversion; Physics; Plane waves; Solar cells. Photoelectrochemical cells; Solar energy; Spectrometers; Transition metal compound; Dielectric function; Basis-set (LCAO; APW; 13.60.Fz; 71.15.Ap; Transition metal compound; Compton scattering; 78.20.Ch; 72.80.Ga; Photovoltaic effects; Density of states; Iron; Hybridization; Photovoltaic cell; Optical properties; Compton effect; Band structure; Electronic properties; Transition element compounds; Theoretical study; Energy density; APW calculations; Electronic structure; Pyrite; Anisotropy; Density functional method; LCAO method; Basis-set (LCAO APW); Momentum density
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2010.11.196

▶ First ever theoretical and experimental Compton profiles along with anisotropies in momentum densities. ▶ Computation of electronic properties using LCAO (for the first time) and FP-LAPW (with the latest gradient functionals). ▶ Optical properties (imaginary part of optical dielectric constants and absorption coefficients) and utility of FeS
2 in solar cells.
We have computed for the first time the energy bands, density of states and Compton profiles of FeS
2 using linear combination of atomic orbital approach. To interpret the theoretical Compton profiles, we have measured the first ever experimental Compton profiles along [1
1
0] and [1
0
0] directions using 100
mCi
241Am Compton spectrometer. The absolute profiles and the anisotropies in momentum densities are well explained by the hybridisation of Hartree–Fock scheme and density functional theory. In addition, to explore the utility of FeS
2 in photovoltaics, we have also discussed the optical properties using full potential linearised augmented plane wave method.